# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Nov 14 08:24:02 2022
#   Inital geometry file: a 56 line input string
#   Ligand name: 7-hydroxy-2H-chromen-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc2C=CC(=O)Oc2c1
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 07L  07L  "7-hydroxy-2H-chromen-2-one"  ligand  18  12  .  2022-11-14  2022-11-14
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_07L
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 07L  O11  O  O     0  -0.435  -3.2888   1.2775   0.0659
 07L  C9   C  CR6   0   0.542  -2.3555   0.5139   0.0436
 07L  C8   C  CR16  0  -0.481  -2.4289  -0.9277  -0.0301
 07L  C7   C  CR16  0  -0.115  -1.3081  -1.6749  -0.0474
 07L  C2   C  CR66  0  -0.029  -0.0192  -1.0596   0.0048
 07L  O10  O  O     0  -0.468  -1.1081   1.0621   0.0924
 07L  C3   C  CR66  0   0.403   0.0300   0.3332   0.0738
 07L  C4   C  CR16  0  -0.462   1.2298   1.0236   0.1247
 07L  C5   C  CR6   0   0.378   2.4170   0.3011   0.1066
 07L  O12  O  OH1   0  -0.616   3.6158   0.8930   0.1505
 07L  C6   C  CR16  0  -0.336   2.3964  -1.1006   0.0393
 07L  C1   C  CR16  0  -0.295   1.1928  -1.7614  -0.0102
 07L  H1   H  HCR6  0   0.289  -3.4135  -1.3709  -0.0703
 07L  H2   H  HCR6  0   0.291  -1.3723  -2.7546  -0.1015
 07L  H3   H  HCR6  0   0.297   1.2324   2.1061   0.1772
 07L  H4   H  HOH1  0   0.483   3.5274   1.8531   0.1798
 07L  H5   H  HCR6  0   0.278   3.3284  -1.6499   0.0258
 07L  H6   H  HCR6  0   0.275   1.1739  -2.8425  -0.0624

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 07L  O11  C9   double    1.206  0.020  1.185
 07L  C8   C9   single    1.445  0.020  1.488
 07L  C8   C7   double    1.347  0.020  1.450
 07L  C9   O10  single    1.363  0.020  1.436
 07L  C7   C2   single    1.429  0.020  1.512
 07L  O10  C3   single    1.352  0.020  1.488
 07L  C2   C3   aromatic  1.395  0.020  1.407
 07L  C2   C1   aromatic  1.401  0.020  1.397
 07L  C3   C4   aromatic  1.385  0.020  1.397
 07L  C1   C6   aromatic  1.374  0.020  1.398
 07L  C4   C5   aromatic  1.390  0.020  1.395
 07L  C6   C5   aromatic  1.403  0.020  1.404
 07L  C5   O12  single    1.338  0.020  1.401
 07L  C8   H1   single    0.930  0.020  1.080
 07L  C7   H2   single    0.930  0.020  1.080
 07L  C4   H3   single    0.930  0.020  1.080
 07L  O12  H4   single    0.850  0.020  0.980
 07L  C6   H5   single    0.930  0.020  1.080
 07L  C1   H6   single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 07L  O10  C9   C8   116.70  3.000
 07L  O10  C9   O11  116.92  3.000
 07L  C8   C9   O11  126.38  3.000
 07L  H1   C8   C7   122.01  3.000
 07L  H1   C8   C9   117.21  3.000
 07L  C7   C8   C9   120.77  3.000
 07L  H2   C7   C2   118.98  3.000
 07L  H2   C7   C8   120.28  3.000
 07L  C2   C7   C8   120.73  3.000
 07L  C1   C2   C3   118.05  3.000
 07L  C1   C2   C7   124.35  3.000
 07L  C3   C2   C7   117.60  3.000
 07L  C3   O10  C9   123.58  3.000
 07L  C4   C3   O10  117.39  3.000
 07L  C4   C3   C2   122.00  3.000
 07L  O10  C3   C2   120.62  3.000
 07L  H3   C4   C5   121.19  3.000
 07L  H3   C4   C3   120.11  3.000
 07L  C5   C4   C3   118.70  3.000
 07L  C6   C5   O12  117.17  3.000
 07L  O12  C5   C4   122.35  3.000
 07L  C6   C5   C4   120.48  3.000
 07L  H4   O12  C5   111.06  3.000
 07L  H5   C6   C1   120.67  3.000
 07L  H5   C6   C5   119.67  3.000
 07L  C1   C6   C5   119.67  3.000
 07L  H6   C1   C6   119.82  3.000
 07L  H6   C1   C2   119.07  3.000
 07L  C6   C1   C2   121.11  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 07L  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 07L  CONST_02  C5   C6   C1   C2      0.00   0.0  0
 07L  CONST_03  C6   C1   C2   C3      0.00   0.0  0
 07L  CONST_04  C6   C5   C4   C3      0.00   0.0  0
 07L  CONST_05  C1   C2   C3   C4      0.00   0.0  0
 07L  CONST_06  C1   C6   C5   C4      0.00   0.0  0
 07L  CONST_07  O12  C5   C4   C3    180.00   0.0  0
 07L  CONST_08  C1   C6   C5   O12   180.00   0.0  0
 07L  CONST_09  H6   C1   C2   C7      0.00   0.0  0
 07L  CONST_10  H3   C4   C3   C2    180.00   0.0  0
 07L  CONST_11  H5   C6   C1   C2    180.00   0.0  0
 07L  CONST_12  H3   C4   C3   O10     0.00   0.0  0
 07L  CONST_13  H6   C1   C2   C3    180.00   0.0  0
 07L  CONST_14  H5   C6   C5   C4    180.00   0.0  0
 07L  CONST_15  H6   C1   C6   C5    180.00   0.0  0
 07L  CONST_16  H3   C4   C5   C6    180.00   0.0  0
 07L  Var_01    C2   C7   C8   C9     -0.09  30.0  1
 07L  Var_02    C2   C3   O10  C9     -0.16  30.0  1
 07L  Var_03    C4   C3   O10  C9    179.79  30.0  1
 07L  Var_04    C3   O10  C9   C8      0.07  30.0  1
 07L  Var_05    C3   C2   C7   C8      0.00  30.0  1
 07L  Var_06    C1   C2   C7   C8   -179.93  30.0  1
 07L  Var_07    O10  C9   C8   C7      0.05  30.0  1
 07L  Var_08    C7   C8   C9   O11  -179.96  30.0  1
 07L  Var_09    C3   O10  C9   O11  -179.92  30.0  1
 07L  Var_10    H2   C7   C8   C9    179.92  30.0  1
 07L  Var_11    H1   C8   C7   C2    179.89  30.0  1
 07L  Var_12    H1   C8   C9   O10  -179.93  30.0  1
 07L  Var_13    H2   C7   C2   C3    179.99  30.0  1
 07L  Var_14    H2   C7   C2   C1      0.07  30.0  1
 07L  Var_15    H1   C8   C9   O11     0.06  30.0  1

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 07L  plan-1  O11  0.020
 07L  plan-1  C9   0.020
 07L  plan-1  C8   0.020
 07L  plan-1  O10  0.020
 07L  plan-2  C7   0.020
 07L  plan-2  C2   0.020
 07L  plan-2  O10  0.020
 07L  plan-2  C3   0.020
 07L  plan-2  C4   0.020
 07L  plan-2  C5   0.020
 07L  plan-2  O12  0.020
 07L  plan-2  C6   0.020
 07L  plan-2  C1   0.020
 07L  plan-2  H3   0.020
 07L  plan-2  H5   0.020
 07L  plan-2  H6   0.020

